symmetry-operations-symbols

Haskell Derivation of symbols and coordinate triplets Library

Quickstart

Make new stack project and move to project directory.

% stack new symopRepl
% cd symopRepl

Edit extra-deps part of stack.yaml like below.

extra-deps:
- matrix-as-xyz-0.1.2.2
- symmetry-operations-symbols-0.0.2.1

Edit dependencies part of package.yaml like below.

dependencies:
- base >= 4.8 && < 5
- matrix-as-xyz >= 0.1.2 && < 2
- symmetry-operations-symbols >= 0.0 && < 0.1

Then start repl.

% stack repl

Setup packages and load modules.

repl> :m Data.Matrix.AsXYZ Data.Matrix.SymmetryOperationsSymbols

Use like below.

repl> fromMatrix' . fromXYZ $ "x,y,z"
" 1 "

repl> fromMatrix' . fromXYZ $ "-x,-y,z"
" 2  0,0,z"

repl> fromMatrix' . fromXYZ $ "-y,-x+1/2,z"
" g (-1/4,1/4,0) x+1/4,-x,z"

References

1. W. Fischer. and E. Koch. (2006), Derivation of symbols and coordinate triplets International Tables for Crystallography (2006). Vol. A, Chapter 11.2, pp. 812–816.

2. Wondratschek, H. & Neubu ̈ser, J. (1967). Determination of the symmetry elements of a space group from the ‘general positions’ listed in International Tables for X-ray Crystallography, Vol. I. Acta Cryst. 23, 349–352.

License

See the LICENSE file in the repository.